5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C16H13F3N6O2 — CID 4076320

IUPAC5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccn2)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H13F3N6O2/c17-16(18,19)27-12-6-4-11(5-7-12)25-14(20)13(23-24-25)15(26)22-9-10-3-1-2-8-21-10/h1-8H,9,20H2,(H,22,26)
InChIKeyUGVPCRVOAPYBII-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.07
Rot. Bonds5

About 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 4076320) has the molecular formula C16H13F3N6O2 and a molecular weight of 378.31 g/mol. Its IUPAC name is 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID4076320
Molecular FormulaC16H13F3N6O2
Molecular Weight378.31 g/mol
Exact Mass378.11
IUPAC Name5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccccn2)nnn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H13F3N6O2/c17-16(18,19)27-12-6-4-11(5-7-12)25-14(20)13(23-24-25)15(26)22-9-10-3-1-2-8-21-10/h1-8H,9,20H2,(H,22,26)
InChIKeyUGVPCRVOAPYBII-UHFFFAOYSA-N
XLogP2.07
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 4076320) is 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is Nc1c(C(=O)NCc2ccccn2)nnn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is UGVPCRVOAPYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O2/c17-16(18,19)27-12-6-4-11(5-7-12)25-14(20)13(23-24-25)15(26)22-9-10-3-1-2-8-21-10/h1-8H,9,20H2,(H,22,26).
What are the key properties of 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 378.31 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 4076320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).